About (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide
(2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide (PubChem CID 155177391) has the molecular formula C28H28ClF2N5O5
and a molecular weight of 588.01 g/mol. Its IUPAC name is (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide.
Molecular Properties
| Compound Name | (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide |
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| PubChem CID | 155177391 |
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| Molecular Formula | C28H28ClF2N5O5 |
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| Molecular Weight | 588.01 g/mol |
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| Exact Mass | 587.17 |
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| IUPAC Name | (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide |
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| SMILES | CC(C)OCCN(C=O)/C=C(/C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1)C(=O)N(C)c1ccc(F)cc1 |
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| InChI | InChI=1S/C28H28ClF2N5O5/c1-17(2)40-13-12-36(16-37)15-21(28(39)35(3)20-7-4-18(30)5-8-20)27(38)34-19-6-9-23(22(31)14-19)41-24-10-11-33-26(32)25(24)29/h4-11,14-17H,12-13H2,1-3H3,(H2,32,33)(H,34,38)/b21-15- |
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| InChIKey | VYWCDAVWDXISDN-QNGOZBTKSA-N |
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| XLogP | 4.76 |
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| TPSA | 127.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.01 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Analyze (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?
The IUPAC name of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide (CID 155177391) is (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide.
What is the SMILES notation for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?
The canonical SMILES for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide is CC(C)OCCN(C=O)/C=C(/C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1)C(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?
The InChIKey is VYWCDAVWDXISDN-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H28ClF2N5O5/c1-17(2)40-13-12-36(16-37)15-21(28(39)35(3)20-7-4-18(30)5-8-20)27(38)34-19-6-9-23(22(31)14-19)41-24-10-11-33-26(32)25(24)29/h4-11,14-17H,12-13H2,1-3H3,(H2,32,33)(H,34,38)/b21-15-.
What are the key properties of (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide?
(2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide has a molecular weight of 588.01 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-N'-(4-fluorophenyl)-2-[[formyl(2-propan-2-yloxyethyl)amino]methylidene]-N'-methylpropanediamide is sourced from PubChem (CID 155177391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).